1-[(3R)-3-[[2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one

C20H26N8OS — CID 122470527

About 1-[(3R)-3-[[2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one

1-[(3R)-3-[[2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 122470527) has the molecular formula C20H26N8OS and a molecular weight of 426.55 g/mol. Its IUPAC name is 1-[(3R)-3-[[2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(3R)-3-[[2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 122470527
• Molecular Formula: C20H26N8OS
• Molecular Weight: 426.55 g/mol
• Exact Mass: 426.20
• IUPAC Name: 1-[(3R)-3-[[2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC[C@@H](Nc2nc(Nc3cnn(CCN(C)C)c3)nc3ccsc23)C1
• InChI: InChI=1S/C20H26N8OS/c1-4-17(29)27-7-5-14(12-27)22-19-18-16(6-10-30-18)24-20(25-19)23-15-11-21-28(13-15)9-8-26(2)3/h4,6,10-11,13-14H,1,5,7-9,12H2,2-3H3,(H2,22,23,24,25)/t14-/m1/s1
• InChIKey: IVLMQURCRHLVPA-CQSZACIVSA-N
• XLogP: 2.39
• TPSA: 91.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.55
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[[2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(3R)-3-[[2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one (CID 122470527) is 1-[(3R)-3-[[2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(3R)-3-[[2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(3R)-3-[[2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@@H](Nc2nc(Nc3cnn(CCN(C)C)c3)nc3ccsc23)C1.

What is the InChIKey of 1-[(3R)-3-[[2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?

The InChIKey is IVLMQURCRHLVPA-CQSZACIVSA-N. The full InChI is InChI=1S/C20H26N8OS/c1-4-17(29)27-7-5-14(12-27)22-19-18-16(6-10-30-18)24-20(25-19)23-15-11-21-28(13-15)9-8-26(2)3/h4,6,10-11,13-14H,1,5,7-9,12H2,2-3H3,(H2,22,23,24,25)/t14-/m1/s1.

What are the key properties of 1-[(3R)-3-[[2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?

1-[(3R)-3-[[2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 426.55 g/mol, XLogP of 2.39, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-3-[[2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 122470527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).